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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaNa2 by Materials Project

Na2Ba is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six equivalent Na and six equivalent Ba atoms to form a mixture of edge, face, and corner-sharing NaBa6Na6 cuboctahedra. All Na–Na bond lengths are 3.66 Å. All Na–Ba bond lengths are 4.28 Å. In the second Na site, Na is bonded to six Na and six equivalent Ba atoms to form a mixture of edge, face, and corner-sharing NaBa6Na6 cuboctahedra. There are two shorter (3.60 Å) and two longer (3.71 Å) Na–Na bond lengths. There are two shorter (4.24 Å) and four longer (4.29 Å) Na–Ba bond lengths. Ba is bonded in a 12-coordinate geometry to twelve Na and four equivalent Ba atoms. All Ba–Ba bond lengths are 4.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Na by Materials Project

NaBa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent Ba atoms to form NaBa12 cuboctahedra that share corners with twelve equivalent NaBa12 cuboctahedra, edges with twenty-four equivalent BaBa8Na4 cuboctahedra, faces with six equivalent NaBa12 cuboctahedra, and faces with twelve equivalent BaBa8Na4 cuboctahedra. All Na–Ba bond lengths are 4.39 Å. Ba is bonded to four equivalent Na and eight equivalent Ba atoms to form BaBa8Na4 cuboctahedra that share corners with twelve equivalent BaBa8Na4 cuboctahedra, edges with eight equivalent NaBa12 cuboctahedra, edges with sixteen equivalent BaBa8Na4 cuboctahedra, faces with four equivalent NaBa12 cuboctahedra, and faces with fourteen equivalent BaBa8Na4 cuboctahedra. All Ba–Ba bond lengths are 4.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Na by Materials Project

NaBa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Ba atoms to form NaBa12 cuboctahedra that share corners with four equivalent NaBa12 cuboctahedra, corners with eight equivalent BaBa8Na4 cuboctahedra, edges with eight equivalent NaBa12 cuboctahedra, edges with sixteen equivalent BaBa8Na4 cuboctahedra, faces with four equivalent NaBa12 cuboctahedra, and faces with fourteen BaBa8Na4 cuboctahedra. There are four shorter (4.22 Å) and eight longer (4.46 Å) Na–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Na and eight Ba atoms to form BaBa8Na4 cuboctahedra that share corners with twelve equivalent BaBa8Na4 cuboctahedra, edges with eight equivalent NaBa12 cuboctahedra, edges with sixteen BaBa8Na4 cuboctahedra, faces with four equivalent NaBa12 cuboctahedra, and faces with fourteen BaBa8Na4 cuboctahedra. There are four shorter (4.22 Å) and four longer (4.46 Å) Ba–Ba bond lengths. In the second Ba site, Ba is bonded to four equivalent Na and eight equivalent Ba atoms to form BaBa8Na4 cuboctahedra that share corners with four equivalent BaBa8Na4 cuboctahedra, corners with eight equivalent NaBa12 cuboctahedra, edges with twenty-four BaBa8Na4 cuboctahedra, faces with six equivalent NaBa12 cuboctahedra, and faces with twelve BaBa8Na4 cuboctahedra.

36 MATERIALS SCIENCE↗